Date: Sun, 14 Oct 2018 03:18:45 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r482018 - in head: . science science/gamess-us science/gamess-us/files Message-ID: <201810140318.w9E3IjcS001207@repo.freebsd.org>
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Author: yuri Date: Sun Oct 14 03:18:45 2018 New Revision: 482018 URL: https://svnweb.freebsd.org/changeset/ports/482018 Log: Re-add port: science/gamess-us: General Atomic and Molecular Electronic Structure System (US) It used to be in science/gamess and was removed in 2014. Added: head/science/gamess-us/ - copied from r366979, head/science/gamess/ head/science/gamess-us/files/license.txt (contents, props changed) head/science/gamess-us/files/patch-config (contents, props changed) head/science/gamess-us/files/patch-ddi_src_shmem__ipc.c (contents, props changed) head/science/gamess-us/files/patch-runall (contents, props changed) head/science/gamess-us/files/patch-source_zunix.c (contents, props changed) head/science/gamess-us/files/pkg-message.in (contents, props changed) Deleted: head/science/gamess-us/files/Makefile.tools head/science/gamess-us/files/Makefile.top head/science/gamess-us/files/install.info head/science/gamess-us/files/patch-comp head/science/gamess-us/files/patch-compddi head/science/gamess-us/files/patch-gms-files.csh head/science/gamess-us/files/patch-zunix.c head/science/gamess-us/pkg-message Modified: head/MOVED head/science/Makefile head/science/gamess-us/Makefile head/science/gamess-us/distinfo head/science/gamess-us/files/patch-compall head/science/gamess-us/files/patch-lked head/science/gamess-us/files/patch-rungms head/science/gamess-us/pkg-descr head/science/gamess-us/pkg-plist Modified: head/MOVED ============================================================================== --- head/MOVED Sat Oct 13 21:31:21 2018 (r482017) +++ head/MOVED Sun Oct 14 03:18:45 2018 (r482018) @@ -6743,7 +6743,6 @@ science/dtiquery||2014-09-01|Not staged science/elmer-hutiter||2014-09-01|Not staged science/elmerpost||2014-09-01|Not staged science/g3data||2014-09-01|Not staged -science/gamess||2014-09-01|Not staged science/minc||2014-09-01|Not staged science/psi3||2014-09-01|Not staged science/x11iraf||2014-09-01|Not staged Modified: head/science/Makefile ============================================================================== --- head/science/Makefile Sat Oct 13 21:31:21 2018 (r482017) +++ head/science/Makefile Sun Oct 14 03:18:45 2018 (r482018) @@ -75,6 +75,7 @@ SUBDIR += fvcom-mpi SUBDIR += fvm SUBDIR += gabedit + SUBDIR += gamess-us SUBDIR += gchemutils SUBDIR += gdma SUBDIR += getdp Modified: head/science/gamess-us/Makefile ============================================================================== --- head/science/gamess/Makefile Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/Makefile Sun Oct 14 03:18:45 2018 (r482018) @@ -1,164 +1,79 @@ -# Created by: NAKATA Maho <maho@FreeBSD.org> # $FreeBSD$ PORTNAME= gamess -PORTVERSION= ${SNAPDATE} -PORTREVISION= 1 +DISTVERSION= 20181013 CATEGORIES= science -MASTER_SITES= #http://www.msg.ameslab.gov/GAMESS/License_Agreement.html +PKGNAMESUFFIX= -us # "US" fork DISTNAME= gamess-current -DIST_SUBDIR= ${PORTNAME}/${PORTVERSION} -MAINTAINER= ports@FreeBSD.org -COMMENT= Freely obtainable ab-initio molecular orbital calculation program +MAINTAINER= yuri@FreeBSD.org +COMMENT= General Atomic and Molecular Electronic Structure System (US) +LICENSE= GAMESS_LICENSE +LICENSE_NAME= GAMESS User License Agreement +LICENSE_FILE= ${FILESDIR}/license.txt +LICENSE_PERMS= # none + +ONLY_FOR_ARCHS= amd64 i386 +ONLY_FOR_ARCHS_REASON= only implemented for 64 and 32 bit Intel architectures +BROKEN_i386= Integer too big for its kind at (1) (in file quanpo.f:16518:34) + USES= fortran gmake + WRKSRC= ${WRKDIR}/gamess -SNAPDATE= 20130501.1 -RESTRICTED= No Redistribution +BINARY_ALIAS= gcc=${CC} gfortran=gfortran${GCC_DEFAULT} -.if !exists(${DISTDIR}/${DISTFILES}) -IGNORE=you must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please select "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable -.endif +GAMES_VERNO= 01 +GAMES_ENV= GMS_PATH=${WRKSRC} GMS_BUILD_DIR=${WRKSRC} GMS_TARGET=${ARCH:S/amd64/linux64/:S/i386/linux32/} \ + GMS_FORTRAN=gfortran GMS_GFORTRAN_VERNO=7.3 \ + GMS_VERSION=${GAMES_VERNO} GMS_BUILD_PATH=${WRKSRC} \ + GMS_OPENMP=false GMS_BG_MODEL="" GMS_SUN_OS_VERNO="" GMS_MAC_OSX_VERNO="" \ + GMS_IFORT_VERNO="" GMS_SUN_FORT_VERNO="" GMS_L64_OPT="" GMS_MATHLIB="" GMS_MATHLIB_PATH="" \ + GMS_MKL_VERNO="" GMS_DDI_COMM="sockets" GMS_MPI_LIB="" GMS_MPI_PATH="" GMS_MVAPICH2_VERNO="" \ + GMS_OFED_PATH="" GMS_ARMCI_PATH="" GMS_MSUCC="" GMS_LIBCCHEM="" GMS_PHI="" GMS_SHMTYPE="posix" -MANUAL_PACKAGE_BUILD=You must manually get the source distribution from master site. http://www.msg.ameslab.gov/GAMESS/download.html. Please select "Source code distribution", and check on "running on Intel compatible PC running Linux". You must have license, and freely obtainable. +PLIST_SUB+= GAMES_VERNO=${GAMES_VERNO} +SUB_LIST+= GAMES_VERNO=${GAMES_VERNO} +SUB_FILES= pkg-message -NO_STAGE= yes .include <bsd.port.pre.mk> -.if exists(${LOCALBASE}/lib/libgoto2.so) -WITH_BLAS?= gotoblas -.elif exists(${LOCALBASE}/lib/libatlas.so) -WITH_BLAS?= atlas -.else -WITH_BLAS?= reference +# Check for gamess sources and prompt how to download them +.if !exists(${DISTDIR}/${DISTNAME}${EXTRACT_SUFX}) +IGNORE= license restrictions require registration and manual fetching of the distribution\ + source. Please visit https://www.msg.chem.iastate.edu/gamess/License_Agreement.html\ + with a browser. You will be required to agree to the license terms, enter your e-mail\ + address, check any box under "Source Code Distributions", and submit your download request.\ + Once you download the file ${DISTFILES}, please put it into ${DISTDIR}/${DISTFILES} and\ + run 'make' again .endif -. if ${WITH_BLAS} == reference -LIB_DEPENDS+= libblas.so:${PORTSDIR}/math/blas -LIB_DEPENDS+= liblapack.so:${PORTSDIR}/math/lapack -BLAS= -lblas -LAPACK= -llapack -.elif ${WITH_BLAS} == gotoblas -LIB_DEPENDS+= libgoto2.so:${PORTSDIR}/math/gotoblas -BLAS= -lgoto2p -LAPACK= -lgoto2p -.elif ${WITH_BLAS} == atlas -LIB_DEPENDS+= libatlas.so:${PORTSDIR}/math/atlas -BLAS= -lptf77blas -LAPACK= -lalapack -lptcblas -.endif +do-configure: + @cd ${WRKSRC} && \ + ${SETENV} ${MAKE_ENV} ${GAMES_ENV} ./config -.if defined(WITH_OPTIMIZED_FLAGS) -.if ${ARCH} == "amd64" -CFLAGS+= -pipe -O3 -ffast-math -funroll-all-loops -fpeel-loops -ftracer -funswitch-loops -funit-at-a-time -FFLAGS+= -pipe -O3 -ffast-math -funroll-all-loops -fpeel-loops -ftracer -funswitch-loops -funit-at-a-time -.elif ${ARCH} == "i386" -CFLAGS+= -pipe -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -mcpu=i686 -march=i686 -mfancy-math-387 -FFLAGS+= -pipe -O3 -ffast-math -finline-functions -fomit-frame-pointer -funroll-loops -fexpensive-optimizations -malign-double -mcpu=i686 -march=i686 -mfancy-math-387 -.endif -.endif - -#WITH_IFC= yes #currently building with ifc is broken -.if defined(WITH_IFC) -FC= ${LOCALBASE}/intel_fc_80/bin/ifort -F77= ${LOCALBASE}/intel_fc_80/bin/ifort -CC= ${LOCALBASE}/intel_cc_80/bin/icc -FFLAGS= -axP -xW -ipo -O3 -Vaxlib -CFLAGS= -axP -xW -ipo -O3 -Vaxlib -LIBSVM= -lsvml -LIBG2C= -lg2c -.else -LIBG2C= -LIBSVM= -.endif - -.if defined(WITH_IFC) -FORTRAN= ifort -.else -FORTRAN= gfortran -.endif - -pre-build: - ${CP} ${FILESDIR}/install.info ${WRKSRC} - ${CP} ${FILESDIR}/Makefile.top ${WRKSRC}/Makefile - @${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' ${WRKSRC}/gms-files.csh -.if ${ARCH} == "amd64" - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/comp - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/compall - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/ddi/compddi - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd64+g' ${WRKSRC}/lked - @${REINPLACE_CMD} -e 's+%%GMS_TARGET%%+freebsd64+g' ${WRKSRC}/install.info -.elif ${ARCH} == "i386" - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/comp - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/compall - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/ddi/compddi - @${REINPLACE_CMD} -e 's+%%ARCH%%+freebsd32+g' ${WRKSRC}/lked - @${REINPLACE_CMD} -e 's+%%GMS_TARGET%%+freebsd32+g' ${WRKSRC}/install.info -.endif - @${REINPLACE_CMD} -e 's+%%GMS_PATH%%+${WRKSRC}+g ; \ - s+%%GMS_BUILD_DIR%%+${WRKSRC}+g ; \ - s+%%GMS_FORTRAN%%+${FORTRAN}+g ; \ - s+%%FC%%+${FC}+g ; \ - s+%%GMS_GFORTRAN_VERNO%%+${GCC_DEFAULT_VERSION}+g ; \ - s+%%GMS_DDI_COMM%%+sockets+g ; \ - s+%%GMS_MATHLIB%%+none+g ; \ - s+%%GMS_MATHLIB_PATH%%+${LOCALBASE}/lib+g' ${WRKSRC}/install.info - ${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \ - s+%%LDFLAGS%%+${LDFLAGS}+g ; \ - s+%%LOCALBASE%%+${LOCALBASE}+g ; \ - s+%%LIBSVM%%+${LIBSVM}+g ; \ - s+%%LIBG2C%%+${LIBG2C}+g ; \ - s+%%BLAS%%+${BLAS}+g ; \ - s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g' \ - ${WRKSRC}/lked - ${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \ - s+%%FFLAGS%%+${FFLAGS}+g' \ - ${WRKSRC}/comp - ${REINPLACE_CMD} -e 's+%%CC%%+${CC}+g' \ - ${WRKSRC}/compall - ${REINPLACE_CMD} -e 's+%%PREFIX%%+${PREFIX}+g' \ - ${WRKSRC}/rungms - ${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \ - s+%%GMS_FORTRAN%%+${FORTRAN}+g ; \ - s+%%PTHREAD_CFLAGS%%+${PTHREAD_CFLAGS}+g ; \ - s+%%PTHREAD_LIBS%%+${PTHREAD_LIBS}+g ; \ - s+%%UNDERSCORES%%+${UNDERSCORES}+g ; \ - s+%%CC%%+${CC}+g' \ - ${WRKSRC}/ddi/compddi - - ${CP} ${FILESDIR}/Makefile.tools ${WRKSRC}/tools/Makefile - ${REINPLACE_CMD} -e 's+%%FC%%+${FC}+g ; \ - s+%%FFLAGS%%+${FFLAGS}+g' \ - ${WRKSRC}/tools/Makefile - do-build: - (cd ${WRKSRC}; ${MAKE_CMD}) + @cd ${WRKSRC}/ddi && ${SETENV} ${MAKE_ENV} ./compddi && ${MV} ddikick.x .. + @cd ${WRKSRC} && ${SETENV} ${MAKE_ENV} ./compall + @cd ${WRKSRC} && ${SETENV} ${MAKE_ENV} ./lked gamess 01 do-install: - ${MKDIR} ${PREFIX}/bin/gms - ${MKDIR} ${PREFIX}/share/gamess - ${MKDIR} ${PREFIX}/share/gamess/mcpdata - ${MKDIR} ${PREFIX}/share/doc/gamess - ${MKDIR} ${PREFIX}/share/examples/gamess - ${INSTALL_SCRIPT} ${WRKDIR}/gamess/rungms ${PREFIX}/bin/gamess - ${CHMOD} 555 ${PREFIX}/bin/gamess - ${INSTALL_SCRIPT} ${WRKDIR}/gamess/gms-files.csh ${PREFIX}/bin/gms - ${INSTALL_PROGRAM} ${WRKDIR}/gamess/gamess.00.x ${PREFIX}/bin/gms - ${INSTALL_PROGRAM} ${WRKDIR}/gamess/ddi/ddikick.x ${PREFIX}/bin/gms - ${INSTALL_DATA} ${WRKDIR}/gamess/*.DOC ${PREFIX}/share/doc/gamess/ - ${INSTALL_DATA} ${WRKDIR}/gamess/tests/standard/*.inp ${PREFIX}/share/examples/gamess/ - ${MKDIR} ${PREFIX}/share/gamess/auxdata - ${MKDIR} ${PREFIX}/share/gamess/auxdata/BASES - ${MKDIR} ${PREFIX}/share/gamess/auxdata/EFP - ${MKDIR} ${PREFIX}/share/gamess/auxdata/MCP - ${MKDIR} ${PREFIX}/share/gamess/auxdata/QUANPOL - ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/ericfmt.dat ${PREFIX}/share/gamess/auxdata/ - ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/BASES/* ${PREFIX}/share/gamess/auxdata/BASES - ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/EFP/* ${PREFIX}/share/gamess/auxdata/EFP - ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/MCP/* ${PREFIX}/share/gamess/auxdata/MCP - ${INSTALL_DATA} ${WRKDIR}/gamess/auxdata/QUANPOL/* ${PREFIX}/share/gamess/auxdata/QUANPOL - ${INSTALL_DATA} ${WRKDIR}/gamess/ddi/readme.ddi ${PREFIX}/share/doc/gamess/ + ${INSTALL_SCRIPT} ${WRKSRC}/rungms ${STAGEDIR}${PREFIX}/bin + @${REINPLACE_CMD} -i '' 's|^set GMSPATH=.*|set GMSPATH=${DATADIR}|' ${STAGEDIR}${PREFIX}/bin/rungms + @${MKDIR} ${STAGEDIR}${DATADIR} + ${INSTALL_PROGRAM} ${WRKSRC}/gamess.${GAMES_VERNO}.x ${STAGEDIR}${DATADIR} + ${INSTALL_PROGRAM} ${WRKSRC}/ddikick.x ${STAGEDIR}${DATADIR} + ${INSTALL_SCRIPT} ${WRKSRC}/gms-files.csh ${STAGEDIR}${DATADIR} + @${MKDIR} ${STAGEDIR}${DATADIR}/tools + ${INSTALL_SCRIPT} ${WRKSRC}/tools/remd.csh ${STAGEDIR}${DATADIR}/tools/remd.csh + cd ${WRKSRC} && ${COPYTREE_SHARE} auxdata ${STAGEDIR}${DATADIR}/ + +do-test: + @${REINPLACE_CMD} -i '' 's|^set GMSPATH=.*|set GMSPATH=${WRKSRC}|' ${WRKSRC}/rungms + @cd ${WRKSRC} && \ + ${MKDIR} ../gamess-devv && \ + ${SETENV} ${MAKE_ENV} ./runall ${GAMES_VERNO} && \ + ${SETENV} ${MAKE_ENV} tests/standard/checktst .include <bsd.port.post.mk> Modified: head/science/gamess-us/distinfo ============================================================================== --- head/science/gamess/distinfo Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/distinfo Sun Oct 14 03:18:45 2018 (r482018) @@ -1,2 +1,3 @@ -SHA256 (gamess/20130501.1/gamess-current.tar.gz) = 315e6fa8f1947d8419b6f1adccf3fc7dd47b581fce107d304b7b99ef0cb15498 -SIZE (gamess/20130501.1/gamess-current.tar.gz) = 29013211 +TIMESTAMP = 1539309751 +SHA256 (gamess-current.tar.gz) = fb177614395650dc4b4baff643962cc36435ad81516aa58b74204bfe47f90605 +SIZE (gamess-current.tar.gz) = 95358083 Added: head/science/gamess-us/files/license.txt ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gamess-us/files/license.txt Sun Oct 14 03:18:45 2018 (r482018) @@ -0,0 +1,11 @@ +GAMESS User License Agreement + +All GAMESS requestors MUST agree to the following license agreement which covers all versions of GAMESS (source code, and binaries for Windows, Macintosh and ChemOffice). +With regard to the ab initio quantum chemistry code GAMESS, together with its associated graphics and utility programs, with which you have supplied me a copy, I agree to the following conditions: + + I will not supply a copy of the code to anyone outside my institution or corporation for any reason whatsoever. Instead, I will refer any requests for copies of the program to you at ISUQCG. This in no way limits my making of copies of the code for backup purposes, or for running on more than one computer system at my institution or home. + I understand that copyright or ownership rights to GAMESS are retained by ISUQCG and contributors to the GAMESS package. I will not incorporate any part of GAMESS into any other program system, either for sale or for non-profit distribution, without written permission from ISUQCG, + I understand that no large program such as GAMESS can be considered to be bug free, and accordingly the ISUQCG supplies the GAMESS software on an "as is" basis, with no additional responsibility or liability, + If results obtained with GAMESS are published in the scientific literature, I will reference the program from the article M.W.Schmidt, K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki, N.Matsunaga, K.A.Nguyen, S.J.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J. Comput. Chem. 14, 1347-1363 (1993). Using specific methods included in GAMESS may require citing additional articles, as described in the manual. I agree to honor the request to cite additional papers, as appropriate. + This license is considered a "Research Group" license. Thus anyone directly associated with your research group is covered by the license and may share your copy of GAMESS on all of your group's computer resources. + Modified: head/science/gamess-us/files/patch-compall ============================================================================== --- head/science/gamess/files/patch-compall Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/files/patch-compall Sun Oct 14 03:18:45 2018 (r482018) @@ -1,38 +1,11 @@ ---- compall.orig 2012-09-07 22:32:57.000000000 +0900 -+++ compall 2013-02-27 15:59:37.000000000 +0900 -@@ -58,6 +58,8 @@ - if (($TARGET == ibm-bg) && ($GMS_BG_MODEL == P)) set CCOMP='bgxlc_r' - if ($TARGET == linux32) set CCOMP='gcc' - if ($TARGET == linux64) set CCOMP='gcc' -+if ($TARGET == freebsd32) set CCOMP='%%CC%%' -+if ($TARGET == freebsd64) set CCOMP='%%CC%%' - if ($TARGET == necsx) set CCOMP='c++' - # - unset extraflags -@@ -96,6 +98,8 @@ - if ($chip == x86_64) set extraflags='-DLINUX64 -m64' - if ($chip == ia64) set extraflags='-DLINUX64' # this always 64 bits - endif -+if ($TARGET == freebsd32) set extraflags='-DLINUX32' -+if ($TARGET == freebsd64) set extraflags='-DLINUX64 -m64' - if ($TARGET == mac32) set extraflags='-DLINUX32' - if ($TARGET == mac64) set extraflags='-DLINUX64 -m64 -I/usr/include/malloc' - if ($TARGET == necsx) set extraflags='-DNECSX -size_t64' -@@ -211,6 +215,8 @@ - if ($TARGET == ibm-bg) ./comp blas - if ($TARGET == linux32) ./comp blas - if ($TARGET == linux64) ./comp blas -+if ($TARGET == freebsd32) ./comp blas -+if ($TARGET == freebsd64) ./comp blas - if ($TARGET == mac64) ./comp blas - if ($TARGET == sun32) ./comp blas - if ($TARGET == sun64) ./comp blas -@@ -547,6 +553,8 @@ - set VB2000=false - if ($TARGET == linux64) set VB2000=true - if ($TARGET == linux32) set VB2000=true -+if ($TARGET == freebsd64) set VB2000=true -+if ($TARGET == freebsd32) set VB2000=true - if ($TARGET == mac64) set VB2000=true - if ($VB2000 == true) then - ./comp vb2000 +--- compall.orig 2018-10-12 07:59:22 UTC ++++ compall +@@ -98,7 +98,7 @@ if ($TARGET == linux64) then + set chip=(`uname -p`) + if (${#chip} > 1) set chip=unknown + if ($chip == unknown) set chip=`uname -m` +- if ($chip == x86_64) set extraflags='-DLINUX64 -m64' ++ if ($chip == amd64) set extraflags='-DLINUX64 -m64' + if ($chip == ia64) set extraflags='-DLINUX64' + if ($chip == ppc64) set extraflags='-DLINUX64 -mpowerpc64' + if ($chip == aarch64) set extraflags='-DLINUX64 -mcpu=native' Added: head/science/gamess-us/files/patch-config ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gamess-us/files/patch-config Sun Oct 14 03:18:45 2018 (r482018) @@ -0,0 +1,61 @@ +--- config.orig 2018-10-01 03:45:26 UTC ++++ config +@@ -1,4 +1,5 @@ + #!/bin/csh ++goto step3 + # + # 5 Dec 2014 - configuration script to set up GAMESS' compile/link + # +@@ -1305,6 +1306,7 @@ echo -n "please hit <return> to compile + set reply=$< + tput clear + # ++step3: + if (-e tools/actvte.code) then + # + sed -e "s/^\*UNX/ /" tools/actvte.code > actvte.f +@@ -1361,7 +1363,7 @@ if (-e tools/actvte.code) then + breaksw + default: + set echo +- $GMS_FORTRAN -o $GMS_BUILD_DIR/tools/actvte.x actvte.f ++ $GMS_FORTRAN $LDFLAGS -o $GMS_BUILD_DIR/tools/actvte.x actvte.f + unset echo + breaksw + endsw +@@ -1408,7 +1410,7 @@ if ($GMS_TARGET == sgi64) set GMS_DDI + if ($GMS_TARGET == linux64) then + echo " " + echo -n "please hit <return> to set up your network for Linux clusters." +- set reply=$< ++ set reply="" + tput clear + top_of_comm_choice: + echo " " +@@ -1424,7 +1426,7 @@ if ($GMS_TARGET == linux64) then + echo " choose 'mpi'." + echo " " + echo -n "communication library ('sockets' or 'mpi')? " +- set GMS_DDI_COMM=$< ++ set GMS_DDI_COMM='sockets' + switch ($GMS_DDI_COMM) + case sockets: + breaksw +@@ -1660,7 +1662,7 @@ echo "This option can be manually change + echo "" + # + echo -n "Optional: Build Michigan State University CCT3 & CCSD3A methods? (yes/no): " +-set reply=$< ++set reply=no + if ($reply == no) then + set GMS_MSUCC=false + else +@@ -1680,7 +1682,7 @@ echo "If you decide to try LIBCCHEM late + echo " " + + echo -n "Do you want to try LIBCCHEM? (yes/no): " +-set reply=$< ++set reply=no + if ($reply == no) then + set GMS_LIBCCHEM=false + goto dump_install_info Added: head/science/gamess-us/files/patch-ddi_src_shmem__ipc.c ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gamess-us/files/patch-ddi_src_shmem__ipc.c Sun Oct 14 03:18:45 2018 (r482018) @@ -0,0 +1,11 @@ +--- ddi/src/shmem_ipc.c.orig 2018-10-12 06:54:08 UTC ++++ ddi/src/shmem_ipc.c +@@ -292,7 +292,7 @@ int Shmctl(int memid, int cmd, struct sh + fprintf(stdout,"error value=%i\n",iret); + fflush(stdout); + Fatal_error(911); +- return; /* never returns */ ++ /* never returns */ + } + return iret; + } Modified: head/science/gamess-us/files/patch-lked ============================================================================== --- head/science/gamess/files/patch-lked Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/files/patch-lked Sun Oct 14 03:18:45 2018 (r482018) @@ -1,288 +1,11 @@ ---- lked.orig 2012-10-27 01:12:07.000000000 +0900 -+++ lked 2013-02-27 16:06:32.000000000 +0900 -@@ -57,6 +57,8 @@ - set VB2000=false - if ($TARGET == linux64) set VB2000=true - if ($TARGET == linux32) set VB2000=true -+if ($TARGET == freebsd64) set VB2000=true -+if ($TARGET == freebsd32) set VB2000=true - if ($TARGET == mac64) set VB2000=true - set XMVB=false - # -@@ -632,6 +634,243 @@ +--- lked.orig 2018-10-13 06:11:50 UTC ++++ lked +@@ -1556,7 +1556,7 @@ if (($TARGET == win32) || ($TARGET == wi endif + chdir $GMS_BUILD_DIR/object # - endif -+ -+if ($TARGET == freebsd32) then -+ set VECTOR=' ' -+ set QUICHE='zunix.o' -+# -+# settings which depend on the compiler choice: -+# -+ switch ($GMS_FORTRAN) -+ case g77: -+ set LDR='g77' -+ set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set FORTLIBS=' ' -+ breaksw -+ case gfortran: -+ set LDR=%%FC%% -+ set LDOPTS=' ' -+ set FORTLIBS=' ' -+ breaksw -+ case ifort: -+ set LDR='ifort' -+ set LDOPTS=' ' # add '-Wl,-M' to see load map -+ set FORTLIBS='-Vaxlib' -+ breaksw -+ case f2c: -+ set LDR='gcc' -+ set LDOPTS=' ' -+ set FORTLIBS='-lf2c -lm' -+ breaksw -+ default: -+ echo Please spell your freebsd32 compiler correctly. -+ exit 4 -+ endsw -+# -+# settings which depend on the math library: mkl, atlas, acml, none -+# -+ switch ($GMS_MATHLIB) -+ -+# for MKL, we lack experience. The following is the 64-bit -+# stuff, with all 64's removed. It might be right! -+# For the case of "11", this has actually been verified. -+ case mkl: -+ set mpath=$GMS_MATHLIB_PATH -+ switch ($GMS_MKL_VERNO) -+ case 8: -+ set MATHLIBS="-L$mpath -lmkl_lapack -lmkl -lguide -lpthread" -+ breaksw -+ case 9: -+ set MATHLIBS="-L$mpath -lmkl_lapack -lmkl -lguide -lpthread" -+ breaksw -+ case 10: -+ # next one forces single-threaded usage only...exactly what we want. -+ set MATHLIBS="-L$mpath -lmkl_intel -lmkl_sequential -lmkl_core" -+ breaksw -+ case 11: -+ case 12: -+ # next attempts a static link, whereas 10 above is a dynamic link. -+ # if this fails to work, try the version 10 lines shown just above. -+ set MATHLIBS="$mpath/libmkl_intel.a" -+ set MATHLIBS="$MATHLIBS $mpath/libmkl_sequential.a" -+ set MATHLIBS="$MATHLIBS $mpath/libmkl_core.a" -+ breaksw -+ default: -+ echo "unknown version number for MKL/linux32" -+ echo "please edit 'lked' to select the right 32 bit MKL libraries." -+ exit -+ breaksw -+ endsw -+ set BLAS=' ' -+ breaksw -+ -+ case atlas: -+ # If the ATLAS comes with static libraries, link to them, -+ # so that only the compile node has to have the libraries. -+ # Otherwise, attempt a link against shared object libs. -+ # See the 64 bit Atlas below for a way to fix the linker's -+ # not being able to locate -lf77blas, if that happens. -+ if (-e $GMS_MATHLIB_PATH/libf77blas.a) then -+ set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" -+ set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" -+ else -+ set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" -+ endif -+ set BLAS=' ' -+ breaksw -+ -+ case acml: -+ # do a static link so that only compile node needs to install ACML -+ set MATHLIBS="$GMS_MATHLIB_PATH/libacml.a" -+ set BLAS=' ' -+ breaksw -+ -+ case none: -+ default: -+ echo "Warning. No math library was found, you should install one." -+ echo " MP2 calculations speed up about 2x with a math library." -+ echo "CCSD(T) calculations speed up about 5x with a math library." -+ set BLAS='%%BLAS%% %%LAPACK%%' -+ set MATHLIBS=' ' -+ breaksw -+ endsw -+# -+ set LIBRARIES="$FORTLIBS $MATHLIBS" -+endif -+# -+# ------ FreeBSD on 64 bit chips ----- -+# -+if ($TARGET == freebsd64) then -+ set VECTOR=' ' -+ set QUICHE='zunix.o' -+# -+# settings which depend on the FORTRAN: -+# -+ switch ($GMS_FORTRAN) -+ case gfortran: -+ set LDR=%%FC%% -+ set LDOPTS=' ' -+ set FORTLIBS=' ' -+ breaksw -+ case ifort: -+ set LDR='ifort' -+ set LDOPTS='-i8' # -Wl,-M generates a load map -+# this auxiliary library seems to have disappeared in ifort 10 -+ set FORTLIBS=' ' -+ if($GMS_IFORT_VERNO < 10) set FORTLIBS='-Vaxlib' -+ breaksw -+ default: -+ echo "don't know how to use a freebsd64 compiler named $GMS_FORTRAN" -+ exit 4 -+ breaksw -+ endsw -+# -+# settings which depend on the math library: mkl, atlas, acml, none -+# -+ switch ($GMS_MATHLIB) -+ -+ case mkl: -+ set mpath=$GMS_MATHLIB_PATH -+ set mklver=$GMS_MKL_VERNO -+ if ($CCHEM == true) set mklver=${mklver}-so -+ switch ($mklver) -+ case 8: -+ set MATHLIBS="-L$mpath -lmkl_lapack64 -lmkl -lguide -lpthread" -+ breaksw -+ case 9: -+ set MATHLIBS="-L$mpath -lmkl_lapack -lmkl -lguide -lpthread" -+ breaksw -+ breaksw -+ case 10: -+ case 11: -+ case 12: -+ # next are a static link, in single-threaded mode (serial BLAS). -+ # The choices preclude any need to -+ # a) install .so shared object libraries on every node, -+ # b) define LD_LIBRARY_PATH to find the .so libraries, or -+ # c) define MKL_NUM_THREADS=1 -+ # If desired, there is a single-threaded shared object link below. -+ # Note, there's now a gfortran-specific compiler interface library. -+ set iflib=intel -+ if ($GMS_FORTRAN == gfortran) set iflib=gf -+ set MATHLIBS=" $mpath/libmkl_${iflib}_ilp64.a" -+ set MATHLIBS="$MATHLIBS $mpath/libmkl_sequential.a" -+ set MATHLIBS="$MATHLIBS $mpath/libmkl_core.a" -+ breaksw -+ case 10-so: -+ case 11-so: -+ case 12-so: -+ # next one chooses dynamic linking (so= shared object libs) -+ # Just hand edit GMS_MKL_VERNO in your 'install.info' to use this. -+ # run-time libs (and LD_LIBRARY_PATH) needed on every compute node! -+ # note that it does force single-threaded usage. -+ # LIBCCHEM fails to link properly against static libraries. -+ # LIBCCHEM prefers to use threading -+ set iflib=intel -+ if ($GMS_FORTRAN == gfortran) set iflib=gf -+ if ($CCHEM == false) then -+ set MATHLIBS="-L$mpath -lmkl_${iflib}_ilp64 -lmkl_sequential -lmkl_core" -+ else -+ set MATHLIBS="-L$mpath -lmkl_${iflib}_ilp64 -lmkl_${iflib}_thread -lmkl_core -liomp5" -+ endif -+ breaksw -+ default: -+ echo "unknown version number for MKL/linux64" -+ echo "please edit 'lked' to select the right 64 bit MKL libraries." -+ exit -+ breaksw -+ endsw -+ set BLAS=' ' -+ breaksw -+ -+ case atlas: -+ # If the ATLAS comes with static libraries, link to them, -+ # so that only the compile node has to have the libraries. -+ # Otherwise, attempt a link against shared object libs. -+ # -+ # Some versions of Atlas come without proper setup to use them. -+ # For example, you may need to give some specific version such -+ # as 3.0 some generic names, by doing the right soft links: -+ # chdir /usr/lib64/atlas (just 'lib' for linux32) -+ # ln -s libatlas.so.3.0 libatlas.so -+ # ln -s libblas.so.3.0 libblas.so -+ # ln -s libcblas.so.3.0 libcblas.so -+ # ln -s libf77blas.so.3.0 libf77blas.so -+ # ln -s liblapack_atlas.so.3.0 liblapack.so -+ # ln -s liblapack.so.3.0 liblapack.so -+ # It is strange the RPM's don't do these soft links for us. -+ if (-e $GMS_MATHLIB_PATH/libf77blas.a) then -+ set MATHLIBS="$GMS_MATHLIB_PATH/libf77blas.a" -+ set MATHLIBS="$MATHLIBS $GMS_MATHLIB_PATH/libatlas.a" -+ else -+ set MATHLIBS="-L$GMS_MATHLIB_PATH -lf77blas -latlas" -+ endif -+ set BLAS=' ' -+ breaksw -+ -+ case acml: -+ # do a static link so that only compile node needs to install ACML -+ set MATHLIBS="$GMS_MATHLIB_PATH/libacml.a" -+ # if you want to try a dynamic link, use this: -+ #---set MATHLIBS="-L$GMS_MATHLIB_PATH -lacml -lacml_mv" -+ set BLAS=' ' -+ breaksw -+ -+ case none: -+ default: -+ echo "Warning. No math library was found, you should install one." -+ echo " MP2 calculations speed up about 2x with a math library." -+ echo "CCSD(T) calculations speed up about 5x with a math library." -+ set BLAS='%%BLAS%% %%LAPACK%%' -+ set MATHLIBS=' ' -+ breaksw -+ endsw -+# -+ set LIBRARIES="$FORTLIBS $MATHLIBS" -+endif -+# -+endif -+ - # - # MacIntosh - # -@@ -675,6 +914,23 @@ - set VECTOR=' ' - set QUICHE='zunix.o' - endif -+#FreeBSD settings -+if ($TARGET == freebsd32) then -+ set LDR=%%FC%% -+ set LDOPTS='%%LDFLAGS%%' -+ set LIBRARIES='' -+ set BLAS="-L%%LOCALBASE%%/lib %%BLAS%% %%LIBSVM%% %%LIBG2C%%" -+ set VECTOR=' ' -+ set QUICHE='zunix.o' -+endif -+if ($TARGET == freebsd64) then -+ set LDR=%%FC%% -+ set LDOPTS='%%LDFLAGS%%' -+ set LIBRARIES='' -+ set BLAS="-L%%LOCALBASE%%/lib %%BLAS%%" -+ set VECTOR=' ' -+ set QUICHE='zunix.o' -+endif - # - if ($TARGET == necsx) then - set LDR='f90' -@@ -1199,6 +1199,8 @@ - case ibm64: - case linux32: - case linux64: -+ case freebsd32: -+ case freebsd64: - case mac32: - case mac64: - case sgi32: +-$LDR $EXTRA_LINK_FLAGS:q -o $GMS_BUILD_DIR/$EXE.$VERNO.x $LDOPTS \ ++$LDR $EXTRA_LINK_FLAGS:q $LDFLAGS -o $GMS_BUILD_DIR/$EXE.$VERNO.x $LDOPTS \ + -I$GMS_BUILD_DIR/object \ + gamess.o unport.o $BLAS $LAPACK $VECTOR $QUICHE \ + $STANDARD_GAMESS_OBJ1 \ Added: head/science/gamess-us/files/patch-runall ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gamess-us/files/patch-runall Sun Oct 14 03:18:45 2018 (r482018) @@ -0,0 +1,10 @@ +--- runall.orig 2018-10-13 23:46:23 UTC ++++ runall +@@ -42,6 +42,7 @@ set Ntest=47 + while ($i <= $Ntest) + set NUM=$i + if ($i <= 9) set NUM=0$i ++ echo "Running test: $NUM of $Ntest" + if (`hostname` == si.msg.chem.iastate.edu) then + xgms -v $VERNO -q $QUEUE -l exam$NUM.log exam$NUM + sleep 2 Modified: head/science/gamess-us/files/patch-rungms ============================================================================== --- head/science/gamess/files/patch-rungms Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/files/patch-rungms Sun Oct 14 03:18:45 2018 (r482018) @@ -1,21 +1,13 @@ ---- rungms 2013-03-05 17:53:14.000000000 +0900 -+++ rungms 2013-03-05 17:53:45.000000000 +0900 -@@ -1,4 +1,4 @@ --#!/bin/csh -+#!/bin/csh -f - # - # last update = 26 October 2012 - # -@@ -60,9 +60,9 @@ +--- rungms.orig 2018-10-14 01:06:01 UTC ++++ rungms +@@ -61,8 +61,8 @@ # See also a very old LoadLeveler "ll-gms" for some IBM systems. # set TARGET=sockets --set SCR=/scr/$USER --set USERSCR=~$USER/scr --set GMSPATH=/u1/mike/gamess -+set SCR=. -+set USERSCR=. -+set GMSPATH=%%PREFIX%%/bin/gms/ +-set SCR=/scr1/$USER +-set USERSCR=~/gamess-devv ++set SCR=/tmp ++set USERSCR=/tmp + set GMSPATH=~/gamess-devv # set JOB=$1 # name of the input file xxx.inp, give only the xxx part - set VERNO=$2 # revision number of the executable created by 'lked' step Added: head/science/gamess-us/files/patch-source_zunix.c ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gamess-us/files/patch-source_zunix.c Sun Oct 14 03:18:45 2018 (r482018) @@ -0,0 +1,38 @@ +--- source/zunix.c.orig 2018-02-07 21:15:24 UTC ++++ source/zunix.c +@@ -92,7 +92,11 @@ void naptime_(nptime) int *nptime; + #ifdef CRAYXD1 + + #include <stdlib.h> ++#if defined(__FreeBSD__) ++#include <stdlib.h> ++#else + #include <malloc.h> ++#endif + #define FORTINT long + + FORTINT memget_(nwords) FORTINT *nwords; +@@ -296,7 +300,11 @@ void fdate(char *cht, int cht_len) + #ifdef IBMPPC64 + + #include <stdlib.h> ++#if defined(__FreeBSD__) ++#include <stdlib.h> ++#else + #include <malloc.h> ++#endif + + #define FORTINT long + +@@ -429,7 +437,11 @@ void fdate_(char *cht, int cht_len) + #ifdef LINUX64 + + #include <stdlib.h> ++#if defined(__FreeBSD__) ++#include <stdlib.h> ++#else + #include <malloc.h> ++#endif + + #define FORTINT long + Added: head/science/gamess-us/files/pkg-message.in ============================================================================== --- /dev/null 00:00:00 1970 (empty, because file is newly added) +++ head/science/gamess-us/files/pkg-message.in Sun Oct 14 03:18:45 2018 (r482018) @@ -0,0 +1,10 @@ +====================================================================== +You installed GAMESS (US): General Atomic and Molecular Electronic + Structure System + +In order to run the computation, run the command: +$ rungms {case-name} %%GAMES_VERNO%% {num-cpu} + +It expects the input file {case-name}.inp which specifies the +computation to perform. +====================================================================== Modified: head/science/gamess-us/pkg-descr ============================================================================== --- head/science/gamess/pkg-descr Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/pkg-descr Sun Oct 14 03:18:45 2018 (r482018) @@ -1,16 +1,21 @@ -GAMESS is freely available ab-initio molecular orbital -calculation program calculates energy, molecular structure, -vibrational frequencies from the basic principle of quantum mechanics. +GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS +can compute SCF wavefunctions ranging from RHF, ROHF, UHF, GVB, and MCSCF. +Correlation corrections to these SCF wavefunctions include Configuration +Interaction, second order perturbation Theory, and Coupled-Cluster approaches, +as well as the Density Functional Theory approximation. Excited states can be +computed by CI, EOM, or TD-DFT procedures. Nuclear gradients are available, for +automatic geometry optimization, transition state searches, or reaction path +following. Computation of the energy hessian permits prediction of vibrational +frequencies, with IR or Raman intensities. Solvent effects may be modeled by the +discrete Effective Fragment potentials, or continuum models such as the +Polarizable Continuum Model. Numerous relativistic computations are available, +including infinite order two component scalar relativity corrections, with +various spin-orbit coupling options. The Fragment Molecular Orbital method +permits use of many of these sophisticated treatments to be used on very large +systems, by dividing the computation into small fragments. Nuclear wavefunctions +can also be computed, in VSCF, or with explicit treatment of nuclear orbitals by +the NEO code. -A site license for GAMESS is available at no cost to both academic -and industrial users. Please refer -http://www.msg.ameslab.gov/gamess/download.html -for details. +This is the 'US' fork of GAMES. 'UK' fork also exists. -We also included simple launcher called `gamess' -for your convenience. You don't set any environment variable -to run gamess. Just type -% gamess <somefile.inp> -is enough. - -WWW: http://www.msg.ameslab.gov/gamess/gamess.html +WWW: https://www.msg.chem.iastate.edu/gamess/ Modified: head/science/gamess-us/pkg-plist ============================================================================== --- head/science/gamess/pkg-plist Tue Sep 2 09:04:44 2014 (r366979) +++ head/science/gamess-us/pkg-plist Sun Oct 14 03:18:45 2018 (r482018) @@ -1,154 +1,449 @@ -bin/gamess -bin/gms/ddikick.x -bin/gms/gamess.00.x -bin/gms/gms-files.csh -share/doc/gamess/INPUT.DOC -share/doc/gamess/INTRO.DOC -share/doc/gamess/IRON.DOC -share/doc/gamess/PROG.DOC -share/doc/gamess/REFS.DOC -share/doc/gamess/TESTS.DOC -share/doc/gamess/readme.ddi -share/gamess/auxdata/ericfmt.dat -share/gamess/auxdata/BASES/SPK-TZP -share/gamess/auxdata/BASES/SPKRDZC -share/gamess/auxdata/BASES/SPK-DZC -share/gamess/auxdata/BASES/SPKRQZCD -share/gamess/auxdata/BASES/SPK-QZP -share/gamess/auxdata/BASES/SPKRTZP -share/gamess/auxdata/BASES/SPKRAQZP -share/gamess/auxdata/BASES/SPK-ADZP -share/gamess/auxdata/BASES/SPKRTZC -share/gamess/auxdata/BASES/SPK-ATZP -share/gamess/auxdata/BASES/SPKRDZP -share/gamess/auxdata/BASES/SPK-AQZP -share/gamess/auxdata/BASES/SPKRQZP -share/gamess/auxdata/BASES/SPKRQZC -share/gamess/auxdata/BASES/SPKRATZP -share/gamess/auxdata/BASES/SPK-QZC -share/gamess/auxdata/BASES/SPKRADZP -share/gamess/auxdata/BASES/SPKRDZCD -share/gamess/auxdata/BASES/SPKRTZCD -share/gamess/auxdata/BASES/SPK-DZP -share/gamess/auxdata/BASES/SPK-QZCD -share/gamess/auxdata/BASES/SPK-TZC -share/gamess/auxdata/BASES/SPK-DZCD -share/gamess/auxdata/BASES/SPK-TZCD -share/gamess/auxdata/EFP/ADENI2.efp -share/gamess/auxdata/EFP/THYMI2.efp -share/gamess/auxdata/EFP/PYRAZI.efp -share/gamess/auxdata/EFP/ADENIN.efp -share/gamess/auxdata/EFP/PENTAN.efp -share/gamess/auxdata/EFP/INDOLE.efp -share/gamess/auxdata/EFP/PHENOL.efp -share/gamess/auxdata/EFP/ACNH2B.efp -share/gamess/auxdata/EFP/FORMID.efp -share/gamess/auxdata/EFP/CYCPEN.efp -share/gamess/auxdata/EFP/HCN.efp -share/gamess/auxdata/EFP/URACIL.efp -share/gamess/auxdata/EFP/BENZEN.efp -share/gamess/auxdata/EFP/MENH2.efp -share/gamess/auxdata/EFP/FORMIC.efp -share/gamess/auxdata/EFP/PEPTID.efp -share/gamess/auxdata/EFP/ACOHG.efp -share/gamess/auxdata/EFP/METHAN.efp -share/gamess/auxdata/EFP/MEOH.efp -share/gamess/auxdata/EFP/THYMIN.efp -share/gamess/auxdata/EFP/NEOPEN.efp -share/gamess/auxdata/EFP/AMINOP.efp -share/gamess/auxdata/EFP/PYRIDI.efp -share/gamess/auxdata/EFP/AMONIA.efp -share/gamess/auxdata/EFP/WATER.efp -share/gamess/auxdata/EFP/PYRIDO.efp -share/gamess/auxdata/EFP/ACNH2G.efp -share/gamess/auxdata/EFP/ETHENE.efp -share/gamess/auxdata/EFP/URACG.efp -share/gamess/auxdata/EFP/ETHYNE.efp -share/gamess/auxdata/EFP/ACOHB.efp -share/gamess/auxdata/MCP/MCP-ATZP -share/gamess/auxdata/MCP/MCPCDZP -share/gamess/auxdata/MCP/ZFK5-DK3 -share/gamess/auxdata/MCP/MCPCTZP -share/gamess/auxdata/MCP/MCPACQZP -share/gamess/auxdata/MCP/ZFK4-DK3 -share/gamess/auxdata/MCP/IMCP-SR2 -share/gamess/auxdata/MCP/MCP-DZP -share/gamess/auxdata/MCP/MCP-QZP -share/gamess/auxdata/MCP/MCP-TZP -share/gamess/auxdata/MCP/ZFK3-DK3 -share/gamess/auxdata/MCP/MCPACTZP -share/gamess/auxdata/MCP/IMCP-NR1 -share/gamess/auxdata/MCP/ZFK5LDK3 -share/gamess/auxdata/MCP/MCPCQZP -share/gamess/auxdata/MCP/ZFK3LDK3 -share/gamess/auxdata/MCP/MCPACDZP -share/gamess/auxdata/MCP/ZFK4LDK3 -share/gamess/auxdata/MCP/IMCP-SR1 -share/gamess/auxdata/MCP/MCP-AQZP -share/gamess/auxdata/MCP/IMCP-NR2 -share/gamess/auxdata/QUANPOL/RXNFLD3840.DAT -share/gamess/auxdata/QUANPOL/CHARMM22.CMAP -share/gamess/auxdata/QUANPOL/RXNFLD0060.DAT -share/gamess/auxdata/QUANPOL/RXNFLD0240.DAT -share/gamess/auxdata/QUANPOL/LOUT314159.TOP -share/gamess/auxdata/QUANPOL/CHARMM22.LIB -share/gamess/auxdata/QUANPOL/RXNFLD0960.DAT -share/gamess/auxdata/QUANPOL/WATER4096.DAT -share/gamess/auxdata/QUANPOL/LOUT314159.PAR -share/examples/gamess/exam01.inp -share/examples/gamess/exam02.inp -share/examples/gamess/exam03.inp -share/examples/gamess/exam04.inp -share/examples/gamess/exam05.inp -share/examples/gamess/exam06.inp -share/examples/gamess/exam07.inp -share/examples/gamess/exam08.inp -share/examples/gamess/exam09.inp -share/examples/gamess/exam10.inp -share/examples/gamess/exam11.inp -share/examples/gamess/exam12.inp -share/examples/gamess/exam13.inp -share/examples/gamess/exam14.inp -share/examples/gamess/exam15.inp -share/examples/gamess/exam16.inp -share/examples/gamess/exam17.inp -share/examples/gamess/exam18.inp -share/examples/gamess/exam19.inp -share/examples/gamess/exam20.inp -share/examples/gamess/exam21.inp -share/examples/gamess/exam22.inp -share/examples/gamess/exam23.inp -share/examples/gamess/exam24.inp -share/examples/gamess/exam25.inp -share/examples/gamess/exam26.inp -share/examples/gamess/exam27.inp -share/examples/gamess/exam28.inp -share/examples/gamess/exam29.inp -share/examples/gamess/exam30.inp -share/examples/gamess/exam31.inp -share/examples/gamess/exam32.inp -share/examples/gamess/exam33.inp -share/examples/gamess/exam34.inp -share/examples/gamess/exam35.inp -share/examples/gamess/exam36.inp -share/examples/gamess/exam37.inp -share/examples/gamess/exam38.inp -share/examples/gamess/exam39.inp -share/examples/gamess/exam40.inp -share/examples/gamess/exam41.inp -share/examples/gamess/exam42.inp -share/examples/gamess/exam43.inp -share/examples/gamess/exam44.inp -share/examples/gamess/exam45.inp -share/examples/gamess/exam46.inp -share/examples/gamess/exam47.inp -@dirrm bin/gms -@dirrm share/doc/gamess -@dirrm share/gamess/mcpdata -@dirrm share/examples/gamess -@dirrm share/gamess/auxdata/QUANPOL -@dirrm share/gamess/auxdata/MCP -@dirrm share/gamess/auxdata/EFP -@dirrm share/gamess/auxdata/BASES -@dirrm share/gamess/auxdata -@dirrm share/gamess +bin/rungms +%%DATADIR%%/auxdata/BASES/SPK-ADZP +%%DATADIR%%/auxdata/BASES/SPK-AQZP +%%DATADIR%%/auxdata/BASES/SPK-ATZP +%%DATADIR%%/auxdata/BASES/SPK-DZC +%%DATADIR%%/auxdata/BASES/SPK-DZCD +%%DATADIR%%/auxdata/BASES/SPK-DZP +%%DATADIR%%/auxdata/BASES/SPK-QZC +%%DATADIR%%/auxdata/BASES/SPK-QZCD +%%DATADIR%%/auxdata/BASES/SPK-QZP +%%DATADIR%%/auxdata/BASES/SPK-TZC *** DIFF OUTPUT TRUNCATED AT 1000 LINES ***
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